General Information of the Compound
Compound ID
CP0501831
Compound Name
9-Chloro-1-(2,4-dichlorophenyl)-N-piperidin-1-yl-4,5,6,7-tetrahydro-1H-benzo[7,8]cycloocta[1,2-c]pyrazole-3-carboxamide
    Show/Hide
Structure
Formula
C25H25Cl3N4O
Molecular Weight
503.861
Canonical SMILES
Clc1ccc(c(Cl)c1)-n1nc(C(=O)NN2CCCCC2)c2CCCCc3cc(Cl)ccc3-c12
    Show/Hide
InChI
InChI=1S/C25H25Cl3N4O/c26-17-8-10-19-16(14-17)6-2-3-7-20-23(25(33)30-31-12-4-1-5-13-31)29-32(24(19)20)22-11-9-18(27)15-21(22)28/h8-11,14-15H,1-7,12-13H2,(H,30,33)
    Show/Hide
InChIKey
UKLKVOUOPCWDIK-UHFFFAOYSA-N
Physicochemical Property
logP
6.509
Rotatable Bonds
3
Heavy Atom Count
33
Polar Areas
50.16
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
33

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 24881469
SID: 50137150
ChEMBL ID
CHEMBL518598
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01298, Cannabinoid receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
Kd = 40.74 nM
   TI
   LI
   LO
   TS
2
Ki = 40.9 nM
   TI
   LI
   LO
   TS
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
Ki = 14.7 nM
   TI
   LI
   LO
   TS
Protein ID: PT00834, Cannabinoid receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
Ki = 492 nM
   TI
   LI
   LO
   TS